FMO DATABASE

FMODB ID: R5N68

Calculation Name: 1OUV-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OUV

Chain ID: A

ChEMBL ID:

UniProt ID: O25728

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	260
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3042387.309681
FMO2-HF: Nuclear repulsion	2938322.455023
FMO2-HF: Total energy	-104064.854657
FMO2-MP2: Total energy	-104360.613895

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:27:ACE )

Summations of interaction energy for fragment #1(A:27:ACE )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
0.466	1.518	0.036	-0.466	-0.624	-0.001

Interaction energy analysis for fragmet #1(A:27:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.029

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	29	PRO	0	0.060	0.022	3.357	1.155	2.083	0.036	-0.433	-0.532	-0.001
4	A	30	LYS	1	0.874	0.921	4.370	-0.425	-0.311	0.000	-0.018	-0.097	0.000
5	A	31	GLU	-1	-0.904	-0.948	4.765	-1.796	-1.786	0.000	-0.015	0.005	0.000
6	A	32	LEU	0	-0.010	-0.004	6.424	0.370	0.370	0.000	0.000	0.000	0.000
7	A	33	VAL	0	-0.021	-0.011	8.717	0.140	0.140	0.000	0.000	0.000	0.000
8	A	34	GLY	0	0.004	0.010	9.361	0.072	0.072	0.000	0.000	0.000	0.000
9	A	35	LEU	0	0.012	0.006	10.556	0.080	0.080	0.000	0.000	0.000	0.000
10	A	36	GLY	0	0.011	-0.003	12.677	0.056	0.056	0.000	0.000	0.000	0.000
11	A	37	ALA	0	-0.013	-0.015	13.994	0.041	0.041	0.000	0.000	0.000	0.000
12	A	38	LYS	1	0.895	0.958	15.148	0.225	0.225	0.000	0.000	0.000	0.000
13	A	39	SER	0	0.034	0.013	16.864	0.014	0.014	0.000	0.000	0.000	0.000
14	A	40	TYR	0	-0.058	-0.057	18.417	0.021	0.021	0.000	0.000	0.000	0.000
15	A	41	LYS	1	0.910	0.951	19.011	0.060	0.060	0.000	0.000	0.000	0.000
16	A	42	GLU	-1	-0.907	-0.951	21.121	-0.140	-0.140	0.000	0.000	0.000	0.000
17	A	43	LYS	1	0.872	0.935	23.232	0.063	0.063	0.000	0.000	0.000	0.000
18	A	44	ASP	-1	-0.815	-0.883	21.611	-0.150	-0.150	0.000	0.000	0.000	0.000
19	A	45	PHE	0	0.003	-0.036	21.478	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	46	THR	0	0.020	0.015	21.937	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	47	GLN	0	0.000	0.011	16.542	0.006	0.006	0.000	0.000	0.000	0.000
22	A	48	ALA	0	-0.003	-0.010	17.450	-0.028	-0.028	0.000	0.000	0.000	0.000
23	A	49	LYS	1	0.857	0.913	17.198	0.103	0.103	0.000	0.000	0.000	0.000
24	A	50	LYS	1	0.943	0.981	17.805	0.181	0.181	0.000	0.000	0.000	0.000
25	A	51	TYR	0	-0.002	0.009	12.862	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	52	PHE	0	0.025	-0.005	13.072	-0.027	-0.027	0.000	0.000	0.000	0.000
27	A	53	GLU	-1	-0.879	-0.918	14.651	-0.126	-0.126	0.000	0.000	0.000	0.000
28	A	54	LYS	1	0.991	1.002	11.938	0.450	0.450	0.000	0.000	0.000	0.000
29	A	55	ALA	0	0.015	0.013	9.888	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	64	CYS	0	-0.122	-0.057	10.833	0.067	0.067	0.000	0.000	0.000	0.000
31	A	57	ASP	-1	-0.887	-0.945	13.521	-0.118	-0.118	0.000	0.000	0.000	0.000
32	A	58	LEU	0	-0.078	-0.034	7.548	0.024	0.024	0.000	0.000	0.000	0.000
33	A	59	LYS	1	0.907	0.948	9.087	-0.070	-0.070	0.000	0.000	0.000	0.000
34	A	60	GLU	-1	-0.741	-0.827	7.946	0.374	0.374	0.000	0.000	0.000	0.000
35	A	61	ASN	0	-0.001	-0.018	10.270	-0.061	-0.061	0.000	0.000	0.000	0.000
36	A	62	SER	0	-0.044	-0.044	11.519	-0.049	-0.049	0.000	0.000	0.000	0.000
37	A	63	GLY	0	0.048	0.018	12.564	-0.039	-0.039	0.000	0.000	0.000	0.000
38	A	65	PHE	0	0.031	0.006	16.485	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	66	ASN	0	0.012	0.001	14.834	0.009	0.009	0.000	0.000	0.000	0.000
40	A	67	LEU	0	0.008	0.019	17.756	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	68	GLY	0	0.012	-0.007	19.399	0.000	0.000	0.000	0.000	0.000	0.000
42	A	69	VAL	0	-0.006	0.000	21.342	0.001	0.001	0.000	0.000	0.000	0.000
43	A	70	LEU	0	-0.002	0.012	20.129	0.000	0.000	0.000	0.000	0.000	0.000
44	A	71	TYR	0	0.011	0.005	22.479	0.002	0.002	0.000	0.000	0.000	0.000
45	A	72	TYR	0	-0.008	-0.019	25.753	0.004	0.004	0.000	0.000	0.000	0.000
46	A	73	GLN	0	-0.011	-0.019	26.106	0.001	0.001	0.000	0.000	0.000	0.000
47	A	74	GLY	0	-0.048	-0.009	27.842	0.000	0.000	0.000	0.000	0.000	0.000
48	A	75	GLN	0	0.000	0.038	25.133	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	76	GLY	0	0.038	0.003	24.430	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	77	VAL	0	-0.064	-0.039	25.293	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	78	GLU	-1	-0.891	-0.931	27.376	-0.042	-0.042	0.000	0.000	0.000	0.000
52	A	79	LYS	1	0.961	0.977	29.493	0.024	0.024	0.000	0.000	0.000	0.000
53	A	80	ASN	0	-0.018	-0.009	29.339	0.005	0.005	0.000	0.000	0.000	0.000
54	A	81	LEU	0	0.056	0.023	28.967	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	82	LYS	1	1.013	1.030	29.530	0.016	0.016	0.000	0.000	0.000	0.000
56	A	83	LYS	1	0.912	0.951	26.176	0.043	0.043	0.000	0.000	0.000	0.000
57	A	84	ALA	0	0.027	0.041	24.936	0.000	0.000	0.000	0.000	0.000	0.000
58	A	85	ALA	0	0.034	0.022	24.597	0.005	0.005	0.000	0.000	0.000	0.000
59	A	86	SER	0	-0.087	-0.051	24.792	0.005	0.005	0.000	0.000	0.000	0.000
60	A	87	PHE	0	0.047	0.006	19.379	0.003	0.003	0.000	0.000	0.000	0.000
61	A	88	TYR	0	0.018	0.009	20.356	0.009	0.009	0.000	0.000	0.000	0.000
62	A	89	ALA	0	-0.007	-0.007	21.819	0.014	0.014	0.000	0.000	0.000	0.000
63	A	90	LYS	1	0.978	1.000	18.334	0.038	0.038	0.000	0.000	0.000	0.000
64	A	91	ALA	0	0.013	0.009	17.158	0.018	0.018	0.000	0.000	0.000	0.000
65	A	100	CYS	0	-0.141	-0.050	18.092	0.019	0.019	0.000	0.000	0.000	0.000
66	A	93	ASP	-1	-0.906	-0.958	19.690	0.079	0.079	0.000	0.000	0.000	0.000
67	A	94	LEU	0	-0.094	-0.032	13.483	0.016	0.016	0.000	0.000	0.000	0.000
68	A	95	ASN	0	-0.016	-0.023	15.550	0.017	0.017	0.000	0.000	0.000	0.000
69	A	96	TYR	0	0.019	0.021	15.027	0.020	0.020	0.000	0.000	0.000	0.000
70	A	97	SER	0	0.041	0.010	17.961	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	98	ASN	0	0.048	0.018	20.422	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	99	GLY	0	0.023	0.002	20.747	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	101	HIS	0	0.059	0.031	24.424	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	102	LEU	0	0.012	0.016	24.046	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	103	LEU	0	-0.016	0.002	25.395	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	104	GLY	0	0.017	0.007	27.741	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	105	ASN	0	0.073	0.066	29.912	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	106	LEU	0	-0.075	-0.025	28.376	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	107	TYR	0	0.007	-0.006	29.595	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	108	TYR	0	0.008	0.011	33.842	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	109	SER	0	0.014	0.000	35.436	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	110	GLY	0	-0.019	0.001	36.057	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	111	GLN	0	0.004	0.020	33.138	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	112	GLY	0	-0.034	-0.030	32.149	0.001	0.001	0.000	0.000	0.000	0.000
85	A	113	VAL	0	-0.045	-0.034	30.945	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	114	SER	0	0.009	-0.001	33.998	0.000	0.000	0.000	0.000	0.000	0.000
87	A	115	GLN	0	0.004	-0.017	36.286	0.002	0.002	0.000	0.000	0.000	0.000
88	A	116	ASN	0	-0.032	-0.008	35.607	0.002	0.002	0.000	0.000	0.000	0.000
89	A	117	THR	0	0.107	0.041	36.077	0.002	0.002	0.000	0.000	0.000	0.000
90	A	118	ASN	0	0.024	0.024	36.033	0.005	0.005	0.000	0.000	0.000	0.000
91	A	119	LYS	1	0.944	0.971	31.838	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	120	ALA	0	0.002	0.019	31.861	0.004	0.004	0.000	0.000	0.000	0.000
93	A	121	LEU	0	0.020	0.003	32.211	0.004	0.004	0.000	0.000	0.000	0.000
94	A	122	GLN	0	-0.021	0.008	28.673	0.002	0.002	0.000	0.000	0.000	0.000
95	A	123	TYR	0	-0.025	-0.034	25.860	0.004	0.004	0.000	0.000	0.000	0.000
96	A	124	TYR	0	0.014	-0.043	27.727	0.007	0.007	0.000	0.000	0.000	0.000
97	A	125	SER	0	0.029	0.008	29.158	0.005	0.005	0.000	0.000	0.000	0.000
98	A	126	LYS	1	0.935	0.988	21.573	-0.102	-0.102	0.000	0.000	0.000	0.000
99	A	127	ALA	0	-0.016	-0.018	24.521	0.012	0.012	0.000	0.000	0.000	0.000
100	A	136	CYS	0	-0.114	-0.040	25.279	0.006	0.006	0.000	0.000	0.000	0.000
101	A	129	ASP	-1	-0.877	-0.939	26.286	0.096	0.096	0.000	0.000	0.000	0.000
102	A	130	LEU	0	-0.159	-0.086	20.424	0.012	0.012	0.000	0.000	0.000	0.000
103	A	131	LYS	1	0.916	0.951	22.235	-0.119	-0.119	0.000	0.000	0.000	0.000
104	A	132	TYR	0	-0.016	0.004	23.171	0.002	0.002	0.000	0.000	0.000	0.000
105	A	133	ALA	0	0.067	0.019	25.029	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	134	GLU	-1	-0.814	-0.922	27.790	0.042	0.042	0.000	0.000	0.000	0.000
107	A	135	GLY	0	-0.046	-0.020	28.234	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	137	ALA	0	0.095	0.046	31.753	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	138	SER	0	-0.002	0.001	32.451	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	139	LEU	0	-0.030	-0.013	32.357	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	140	GLY	0	0.007	0.005	35.517	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	141	GLY	0	0.053	0.013	37.343	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	142	ILE	0	-0.031	-0.004	36.252	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	143	TYR	0	-0.015	-0.024	37.699	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	144	HIS	0	-0.031	0.001	41.597	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	145	ASP	-1	-0.920	-0.969	42.548	0.024	0.024	0.000	0.000	0.000	0.000
117	A	146	GLY	0	-0.072	-0.030	44.012	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	147	LYS	1	0.939	0.975	43.911	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	148	VAL	0	0.003	0.004	39.981	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	149	VAL	0	-0.021	-0.012	40.924	0.001	0.001	0.000	0.000	0.000	0.000
121	A	150	THR	0	0.002	0.012	43.994	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	151	ARG	1	0.960	0.977	45.408	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	152	ASP	-1	-0.872	-0.936	43.556	0.035	0.035	0.000	0.000	0.000	0.000
124	A	153	PHE	0	0.046	-0.002	43.800	0.001	0.001	0.000	0.000	0.000	0.000
125	A	154	LYS	1	0.957	0.991	43.677	-0.038	-0.038	0.000	0.000	0.000	0.000
126	A	155	LYS	1	0.978	0.992	39.990	-0.038	-0.038	0.000	0.000	0.000	0.000
127	A	156	ALA	0	-0.036	-0.005	39.437	0.003	0.003	0.000	0.000	0.000	0.000
128	A	157	VAL	0	0.030	0.019	39.705	0.002	0.002	0.000	0.000	0.000	0.000
129	A	158	GLU	-1	-0.945	-0.951	37.991	0.052	0.052	0.000	0.000	0.000	0.000
130	A	159	TYR	0	-0.027	-0.028	33.326	0.003	0.003	0.000	0.000	0.000	0.000
131	A	160	PHE	0	0.070	0.023	34.729	0.003	0.003	0.000	0.000	0.000	0.000
132	A	161	THR	0	-0.048	-0.029	36.176	0.001	0.001	0.000	0.000	0.000	0.000
133	A	162	LYS	1	0.950	0.979	31.579	-0.070	-0.070	0.000	0.000	0.000	0.000
134	A	163	ALA	0	0.016	0.002	31.443	0.005	0.005	0.000	0.000	0.000	0.000
135	A	172	CYS	0	-0.106	-0.032	31.897	0.002	0.002	0.000	0.000	0.000	0.000
136	A	165	ASP	-1	-0.928	-0.978	31.909	0.072	0.072	0.000	0.000	0.000	0.000
137	A	166	LEU	0	-0.136	-0.060	26.674	0.008	0.008	0.000	0.000	0.000	0.000
138	A	167	ASN	0	-0.038	-0.030	28.452	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	168	ASP	-1	-0.859	-0.926	30.772	0.049	0.049	0.000	0.000	0.000	0.000
140	A	169	GLY	0	0.020	-0.010	32.083	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	170	ASP	-1	-0.839	-0.923	35.048	0.032	0.032	0.000	0.000	0.000	0.000
142	A	171	GLY	0	0.021	0.009	35.412	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	173	THR	0	0.033	-0.014	38.081	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	174	ILE	0	-0.003	0.018	38.953	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	175	LEU	0	-0.006	0.022	38.450	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	176	GLY	0	0.030	0.001	41.467	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	177	SER	0	-0.057	-0.056	43.876	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	178	LEU	0	-0.039	-0.017	42.325	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	179	TYR	0	-0.012	-0.009	41.242	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	180	ASP	-1	-0.930	-0.958	47.001	0.025	0.025	0.000	0.000	0.000	0.000
151	A	181	ALA	0	-0.015	-0.023	49.421	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	182	GLY	0	-0.014	-0.002	49.677	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	183	ARG	1	0.894	0.962	48.157	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	184	GLY	0	0.008	-0.006	46.106	0.001	0.001	0.000	0.000	0.000	0.000
155	A	185	THR	0	-0.029	-0.033	45.246	0.003	0.003	0.000	0.000	0.000	0.000
156	A	186	PRO	0	-0.001	0.003	47.375	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	187	LYS	1	0.963	0.989	49.219	-0.025	-0.025	0.000	0.000	0.000	0.000
158	A	188	ASP	-1	-0.904	-0.943	48.010	0.036	0.036	0.000	0.000	0.000	0.000
159	A	189	LEU	0	0.075	0.018	48.537	0.001	0.001	0.000	0.000	0.000	0.000
160	A	190	LYS	1	0.997	1.009	46.914	-0.038	-0.038	0.000	0.000	0.000	0.000
161	A	191	LYS	1	0.905	0.956	44.351	-0.041	-0.041	0.000	0.000	0.000	0.000
162	A	192	ALA	0	0.005	0.011	44.075	0.002	0.002	0.000	0.000	0.000	0.000
163	A	193	LEU	0	0.042	0.014	44.817	0.001	0.001	0.000	0.000	0.000	0.000
164	A	194	ALA	0	-0.010	0.007	42.011	0.001	0.001	0.000	0.000	0.000	0.000
165	A	195	SER	0	-0.028	-0.009	40.201	0.003	0.003	0.000	0.000	0.000	0.000
166	A	196	TYR	0	0.015	-0.003	40.229	0.001	0.001	0.000	0.000	0.000	0.000
167	A	197	ASP	-1	-0.838	-0.941	41.602	0.036	0.036	0.000	0.000	0.000	0.000
168	A	198	LYS	1	0.920	0.978	32.771	-0.067	-0.067	0.000	0.000	0.000	0.000
169	A	199	ALA	0	0.027	0.005	36.977	0.002	0.002	0.000	0.000	0.000	0.000
170	A	208	CYS	0	-0.126	-0.043	37.869	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	201	ASP	-1	-0.951	-0.981	36.181	0.044	0.044	0.000	0.000	0.000	0.000
172	A	202	LEU	0	-0.141	-0.058	31.924	0.002	0.002	0.000	0.000	0.000	0.000
173	A	203	LYS	1	0.890	0.938	34.324	-0.039	-0.039	0.000	0.000	0.000	0.000
174	A	204	ASP	-1	-0.754	-0.857	36.794	0.030	0.030	0.000	0.000	0.000	0.000
175	A	205	SER	0	0.026	0.004	38.618	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	206	PRO	0	-0.006	-0.003	41.088	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	207	GLY	0	0.081	0.048	41.762	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	209	PHE	0	0.007	0.000	44.201	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	210	ASN	0	-0.031	-0.019	45.667	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	211	ALA	0	0.045	0.026	44.960	0.000	0.000	0.000	0.000	0.000	0.000
181	A	212	GLY	0	0.014	-0.014	47.096	0.000	0.000	0.000	0.000	0.000	0.000
182	A	213	ASN	0	0.048	0.051	49.620	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	214	MET	0	-0.001	0.020	49.228	0.000	0.000	0.000	0.000	0.000	0.000
184	A	215	TYR	0	-0.009	-0.002	46.461	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	216	HIS	0	-0.090	-0.061	52.226	0.000	0.000	0.000	0.000	0.000	0.000
186	A	217	HIS	0	-0.038	-0.024	54.968	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	218	GLY	0	-0.070	-0.026	55.334	0.000	0.000	0.000	0.000	0.000	0.000
188	A	219	GLU	-1	-0.923	-0.961	53.292	0.023	0.023	0.000	0.000	0.000	0.000
189	A	220	GLY	0	-0.018	-0.016	50.683	0.001	0.001	0.000	0.000	0.000	0.000
190	A	221	ALA	0	-0.019	-0.031	50.373	0.002	0.002	0.000	0.000	0.000	0.000
191	A	222	THR	0	0.009	0.016	52.479	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	223	LYS	1	0.945	0.979	54.442	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	224	ASN	0	0.000	0.012	52.762	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	225	PHE	0	0.104	0.043	53.524	0.001	0.001	0.000	0.000	0.000	0.000
195	A	226	LYS	1	0.992	1.001	50.301	-0.026	-0.026	0.000	0.000	0.000	0.000
196	A	227	GLU	-1	-0.914	-0.966	48.076	0.030	0.030	0.000	0.000	0.000	0.000
197	A	228	ALA	0	0.010	0.008	49.156	0.000	0.000	0.000	0.000	0.000	0.000
198	A	229	LEU	0	-0.022	-0.003	50.537	0.000	0.000	0.000	0.000	0.000	0.000
199	A	230	ALA	0	0.009	0.020	46.366	0.000	0.000	0.000	0.000	0.000	0.000
200	A	231	ARG	1	0.892	0.986	44.027	-0.032	-0.032	0.000	0.000	0.000	0.000
201	A	232	TYR	0	0.028	-0.043	46.387	0.000	0.000	0.000	0.000	0.000	0.000
202	A	233	SER	0	-0.054	-0.025	47.265	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	234	LYS	1	0.956	0.974	38.886	-0.036	-0.036	0.000	0.000	0.000	0.000
204	A	235	ALA	0	0.021	0.002	43.498	0.000	0.000	0.000	0.000	0.000	0.000
205	A	244	CYS	0	-0.088	-0.035	45.083	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	237	GLU	-1	-0.941	-0.988	43.093	0.016	0.016	0.000	0.000	0.000	0.000
207	A	238	LEU	0	-0.109	-0.032	38.737	0.000	0.000	0.000	0.000	0.000	0.000
208	A	239	GLU	-1	-0.919	-0.966	42.158	0.013	0.013	0.000	0.000	0.000	0.000
209	A	240	ASN	0	-0.009	-0.006	44.850	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	241	GLY	0	0.050	0.007	46.460	0.000	0.000	0.000	0.000	0.000	0.000
211	A	242	GLY	0	-0.014	-0.015	50.061	0.000	0.000	0.000	0.000	0.000	0.000
212	A	243	GLY	0	0.040	0.019	48.685	0.000	0.000	0.000	0.000	0.000	0.000
213	A	245	PHE	0	0.005	-0.001	51.607	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	246	ASN	0	0.005	0.003	52.918	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	247	LEU	0	-0.009	0.005	50.559	0.000	0.000	0.000	0.000	0.000	0.000
216	A	248	GLY	0	0.030	0.012	53.914	0.000	0.000	0.000	0.000	0.000	0.000
217	A	249	ALA	0	-0.001	-0.010	56.899	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	250	MET	0	-0.018	0.029	53.597	0.000	0.000	0.000	0.000	0.000	0.000
219	A	251	GLN	0	-0.053	-0.027	55.185	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	252	TYR	0	-0.017	-0.010	59.260	0.000	0.000	0.000	0.000	0.000	0.000
221	A	253	ASN	0	0.008	-0.001	61.706	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	254	GLY	0	-0.074	-0.054	61.509	0.000	0.000	0.000	0.000	0.000	0.000
223	A	255	GLU	-1	-0.895	-0.924	59.246	0.017	0.017	0.000	0.000	0.000	0.000
224	A	256	GLY	0	-0.006	-0.031	56.393	0.001	0.001	0.000	0.000	0.000	0.000
225	A	257	VAL	0	-0.031	-0.016	55.486	0.000	0.000	0.000	0.000	0.000	0.000
226	A	258	THR	0	0.025	0.014	58.103	0.000	0.000	0.000	0.000	0.000	0.000
227	A	259	ARG	1	1.028	0.998	61.580	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	260	ASN	0	-0.101	-0.051	59.698	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	261	GLU	-1	-0.839	-0.906	61.570	0.009	0.009	0.000	0.000	0.000	0.000
230	A	262	LYS	1	0.935	0.955	61.351	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	263	GLN	0	0.033	0.023	53.772	0.000	0.000	0.000	0.000	0.000	0.000
232	A	264	ALA	0	0.054	0.039	57.012	0.000	0.000	0.000	0.000	0.000	0.000
233	A	265	ILE	0	-0.019	-0.015	58.170	0.000	0.000	0.000	0.000	0.000	0.000
234	A	266	GLU	-1	-0.936	-0.975	54.558	0.010	0.010	0.000	0.000	0.000	0.000
235	A	267	ASN	0	0.020	0.004	52.941	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	268	PHE	0	0.016	0.017	54.382	0.000	0.000	0.000	0.000	0.000	0.000
237	A	269	LYS	1	0.917	0.960	56.332	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	270	LYS	1	0.954	0.988	46.490	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	271	GLY	0	0.080	0.038	52.033	0.000	0.000	0.000	0.000	0.000	0.000
240	A	280	CYS	0	-0.101	-0.026	53.173	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	273	LYS	1	0.916	0.954	50.365	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	274	LEU	0	-0.046	-0.024	47.582	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	275	GLY	0	0.034	0.032	50.063	0.000	0.000	0.000	0.000	0.000	0.000
244	A	276	ALA	0	-0.053	-0.031	52.736	0.000	0.000	0.000	0.000	0.000	0.000
245	A	277	LYS	1	0.980	0.980	54.489	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	278	GLY	0	0.018	0.012	57.954	0.000	0.000	0.000	0.000	0.000	0.000
247	A	279	ALA	0	0.034	0.005	56.487	0.000	0.000	0.000	0.000	0.000	0.000
248	A	281	ASP	-1	-0.885	-0.969	60.158	0.008	0.008	0.000	0.000	0.000	0.000
249	A	282	ILE	0	0.045	0.025	60.933	0.000	0.000	0.000	0.000	0.000	0.000
250	A	283	LEU	0	-0.010	0.002	60.082	0.000	0.000	0.000	0.000	0.000	0.000
251	A	284	LYS	1	0.817	0.907	63.179	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	285	GLN	0	-0.011	-0.002	66.197	0.000	0.000	0.000	0.000	0.000	0.000
253	A	286	LEU	0	0.011	0.030	63.264	0.000	0.000	0.000	0.000	0.000	0.000
254	A	287	LYS	1	0.894	0.952	66.306	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	288	ILE	0	0.034	0.020	68.508	0.000	0.000	0.000	0.000	0.000	0.000
256	A	289	LYS	1	0.951	0.973	67.120	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	290	VAL	0	0.056	0.028	71.516	0.000	0.000	0.000	0.000	0.000	0.000
258	A	291	HIS	0	-0.088	-0.049	72.047	0.000	0.000	0.000	0.000	0.000	0.000
259	A	292	HIS	0	0.035	0.007	74.408	0.000	0.000	0.000	0.000	0.000	0.000
260	A	293	NME	0	0.017	0.032	74.899	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:ACE )